NP-MRD: Showing NP-Card for 10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate (NP0280825)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 06:49:34 UTC

Updated at

2022-09-09 06:49:34 UTC

NP-MRD ID

NP0280825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate

Description

10'-[(3-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate is found in Breynia fruticosa. 10'-[(3-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514242D          

 63 70  0  0  0  0            999 V2000
    0.5483   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.3799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -3.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0725   -4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458   -4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3614   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9348   -6.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3637   -6.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793   -6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   -7.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7972   -7.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3683   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -8.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -7.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394   -7.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -4.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -4.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -3.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 23 56  1  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 19 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    7.0546    3.4199   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.9590   -1.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0802    3.6429   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    3.2739   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    1.9595   -1.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7129    1.0613   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    1.4712   -1.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1141    0.9452   -1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615    0.0632   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6942   -0.3277   -2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780   -0.4448   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0191   -1.3386   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1637   -1.8074   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4761   -1.3942    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201   -1.8516    1.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6250   -0.4941    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5023   -0.0371    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    1.9114    0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.6193    0.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1651    0.5346    1.1209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7917   -0.6836    2.3992 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.1403    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.5090    1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0212   -1.5949    2.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.4449    2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6850   -3.5752    3.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -4.6219    2.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6033   -5.1820    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -4.2321    3.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8678   -4.4607    2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -2.7905    3.8759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2661   -2.6838    5.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.8673    2.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2835   -1.5852    1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -0.2901    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1298   -0.4033    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    0.7676    2.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1677    0.5983    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718    1.7617    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    1.9253    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3050    2.7088    2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.2766    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9153    0.3899    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    0.6455   -1.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9115    0.9210   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4013    1.5987   -2.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9066    1.7938   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247    0.8779   -3.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2341    1.8578   -4.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161    0.1499   -3.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9065    1.0576   -3.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.4263   -2.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1366   -0.8755   -2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.5193    0.6471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6316    1.5391    0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.1108    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189    0.0432   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.8720   -1.5196 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2461    2.2270   -1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.3951   -1.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9461   -0.8691   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.3646   -2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    1.5617   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    4.2528   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.6203   -3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    2.5235   -3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    3.2865   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    4.7448   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    3.3571    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    0.9062    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334    0.0321   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879    1.0664   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711   -1.6677   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7852   -2.4988   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4974   -1.3447    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795   -0.1697    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8442    0.6665    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.0606    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    1.4828    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -2.9768    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -2.3604    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.1307    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.7749    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -5.4352    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -6.2871    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -4.9691    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -4.7682    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -4.8344    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -4.1401    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -2.4996    4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -1.7586    5.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.9176    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.2949    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.9692    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -0.2437    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6196    0.4104    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285    1.8985    4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    2.5552    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    3.6527    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    2.0543   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    1.5690   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    2.6013   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3511    2.1588   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3770    0.8116   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470    2.5267   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0545    0.1756   -3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0505    2.4226   -4.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940   -0.6294   -4.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    1.7174   -4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -1.2839   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.9247   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.1007   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    2.2381    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.4726    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.9550   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.5510   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7132   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    2.7665   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.4389   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 42 54  1  0
 54 55  1  0
 23 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  2  0
  7  2  1  0
 17 11  1  0
 60 19  1  0
 62  5  1  0
 56 20  1  0
 33 25  1  0
 54 35  1  0
 52 44  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  1
  3 68  1  0
  3 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  6
 12 73  1  0
 13 74  1  0
 15 75  1  0
 16 76  1  0
 17 77  1  0
 19 78  1  1
 20 79  1  1
 22 80  1  0
 22 81  1  0
 23 82  1  6
 25 83  1  6
 27 84  1  1
 28 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  1
 30 89  1  0
 31 90  1  1
 32 91  1  0
 33 92  1  1
 35 93  1  1
 37 94  1  1
 38 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  6
 41 99  1  0
 42100  1  6
 44101  1  6
 46102  1  6
 47103  1  0
 47104  1  0
 47105  1  0
 48106  1  6
 49107  1  0
 50108  1  6
 51109  1  0
 52110  1  1
 53111  1  0
 54112  1  6
 55113  1  0
 56114  1  1
 57115  1  0
 57116  1  0
 58117  1  6
 59118  1  0
 61119  1  0
M  END


  Mrv1533004191514242D          

 63 70  0  0  0  0            999 V2000
    0.5483   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.3799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -3.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0725   -4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458   -4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3614   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9348   -6.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3637   -6.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793   -6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   -7.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7972   -7.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3683   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -8.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -7.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394   -7.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -4.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -5.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -4.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -3.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 23 56  1  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 19 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1C3SCC(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C3CC(O)C1(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O22S/c1-13-11-54-39(9-19(13)57-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-63-32(18)33(40)62-39)59-37-31(27(48)24(45)15(3)56-37)61-36-29(50)30(25(46)20(10-41)58-36)60-35-28(49)26(47)23(44)14(2)55-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3

> <INCHI_KEY>
TUVJAMYHJQCTQZ-UHFFFAOYSA-N

> <FORMULA>
C40H56O22S

> <MOLECULAR_WEIGHT>
920.93

> <EXACT_MASS>
920.298394617

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
90.72674386372428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.710389276333336

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.010144165996188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.495129686709287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479412052587

> <JCHEM_POLAR_SURFACE_AREA>
339.74

> <JCHEM_REFRACTIVITY>
205.9607000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.024  -2.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.489  -3.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.631  -2.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.097  -2.737   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.421  -4.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.280  -5.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.814  -4.805   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.672  -5.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.206  -5.366   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.118  -3.861   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.935  -6.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.611  -7.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.752  -8.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.218  -8.467   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.360  -9.501   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.543  -6.962   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.401  -5.928   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.665  -3.334   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.913  -4.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.419  -3.912   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      10.185  -2.576   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      11.692  -2.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.857  -4.423   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.193  -5.189   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.525  -4.415   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.520  -2.875   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.852  -2.102   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.848  -0.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.188  -2.868   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.519  -2.094   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.192  -4.408   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.528  -5.174   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.860  -5.182   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.865  -6.722   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.201  -7.488   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.532  -6.714   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.868  -7.481   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.199  -6.707   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.535  -7.473   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.872  -9.021   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.208  -9.787   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.541  -9.794   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.545 -11.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.881 -12.101   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.212 -11.327   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.548 -12.093   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.880 -11.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.552 -13.633   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.888 -14.400   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.221 -14.407   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.225 -15.947   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.885 -13.641   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.553 -14.414   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.205  -9.028   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.873  -9.802   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.452  -5.053   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.980  -6.519   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.475  -6.843   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.003  -8.309   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.441  -5.702   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.819  -7.110   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.901  -5.706   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.000  -6.955   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18   62                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    5   19                                                       
CONECT   19   18   20   60                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   56                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44   53                                                  
CONECT   53   52                                                            
CONECT   54   42   35   55                                                  
CONECT   55   54                                                            
CONECT   56   23   20   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   19   61   62                                             
CONECT   61   60                                                            
CONECT   62   60    5   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Value	Source
10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0,]dodecane]-4-yl 4-hydroxybenzoic acid	Generator
10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₅₆O₂₂S

Average Mass

920.9300 Da

Monoisotopic Mass

920.29839 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1C3SCC(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C3CC(O)C1(O)C2=O

InChI Identifier

InChI=1S/C40H56O22S/c1-13-11-54-39(9-19(13)57-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-63-32(18)33(40)62-39)59-37-31(27(48)24(45)15(3)56-37)61-36-29(50)30(25(46)20(10-41)58-36)60-35-28(49)26(47)23(44)14(2)55-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3

InChI Key

TUVJAMYHJQCTQZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Breynia fruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
3-furanone
Monocyclic benzene moiety
Oxane
Cyclic alcohol
Thiolane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Thioether
Dialkylthioether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.68	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	339.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.96 m³·mol⁻¹	ChemAxon
Polarizability	90.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73307060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate (NP0280825)

MOL for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

3D MOL for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

3D SDF for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

3D-SDF for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

PDB for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

3D PDB for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

SMILES for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

INCHI for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

Structure for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)

3D Structure for NP0280825 (10'-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-4-yl 4-hydroxybenzoate)